(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid

C24H34O4 — CID 59465571

IUPAC(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C24H34O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h4,7,12-15,20-22,25H,2-3,5-6,8-11,16-17H2,1H3,(H,27,28)/b7-4-/t20-,21-,22?/m1/s1
InChIKeyBCHXZTZHDBHTJJ-ITDWLTTLSA-N
MW386.53 g/mol
LogP5.56
Rot. Bonds12

About (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 59465571) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID59465571
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C24H34O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h4,7,12-15,20-22,25H,2-3,5-6,8-11,16-17H2,1H3,(H,27,28)/b7-4-/t20-,21-,22?/m1/s1
InChIKeyBCHXZTZHDBHTJJ-ITDWLTTLSA-N
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 59465571) is (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is BCHXZTZHDBHTJJ-ITDWLTTLSA-N. The full InChI is InChI=1S/C24H34O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h4,7,12-15,20-22,25H,2-3,5-6,8-11,16-17H2,1H3,(H,27,28)/b7-4-/t20-,21-,22?/m1/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 386.53 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59465571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).